GENERAL INFO

Title: 000271850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20Cl2N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1800.47193909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1905 1.3091 0.0398 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2573 -141.5016 -145.6120 -4.7751 3.1018 -4.3766

JOB |

Energies

Energy Value Units
SCF Done: -1800.47185806 Eh
Zero-point correction 0.334836 Eh
Thermal correction to Energy 0.356949 Eh
Thermal correction to Enthalpy 0.357893 Eh
Thermal correction to Gibbs Free Energy 0.279850 Eh
Sum of electronic and zero-point Energies -1800.137022 Eh
Sum of electronic and thermal Energies -1800.114909 Eh
Sum of electronic and thermal Enthalpies -1800.113965 Eh
Sum of electronic and thermal Free Energies -1800.192008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1952 -1.2625 -0.3162 2.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1424 -142.0684 -144.5195 -3.1952 -3.6602 4.8234

Report data Creative Commons License
This HTML file Creative Commons License